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Compound Detail

CHEMBL162754

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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162754
Phase Preclinical
Structure Type MOL
InChI Key VOTCSLPLSNWCIJ-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
4.45
ALogP
5
HBA
1
HBD
72.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N3O2S
MW 427.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.08

Activity Summary

IC50 6 meas. best 5.77
Ki 4 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL1952
 Ki 7.21 6.8075 61.0 4
L1210
CHEMBL386
 IC50 5.77 5.77 1700.0 2
GC3/MTK-
CHEMBL614157
 IC50 5.41 5.41 3900.0 2
CCRF-CEM
CHEMBL382
 IC50 5.35 5.35 4500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 61.0 nM 7.21 Binding affinity against recombinant human thymidylate synthase 9057854
Thymidylate synthase Ki = 110.0 nM 6.96 Binding affinity against recombinant human thymidylate synthase 9057854
Thymidylate synthase Ki = 160.0 nM 6.8 Binding affinity against recombinant thymidylate synthase in Escherichia coli 9057854
Thymidylate synthase Ki = 550.0 nM 6.26 Binding affinity against recombinant thymidylate synthase in Escherichia coli 9057854
L1210 IC50 = 1700.0 nM 5.77 Inhibitory activity against murine L1210 leukemic cell lines. 9057854
L1210 IC50 = 1700.0 nM 5.77 Inhibition of murine L1210 cell line tissue culture growth 8632414
GC3/MTK- IC50 = 3900.0 nM 5.41 Inhibitory activity against GC3/M TK- human adreno carcinoma cell lines. 9057854
GC3/MTK- IC50 = 3900.0 nM 5.41 Inhibition of GC3/M TK- (human adenocarcinoma) cell growth in vitro. 8632414
CCRF-CEM IC50 = 4500.0 nM 5.35 Inhibitory activity against human CCRF-CEM leukemic cell lines. 9057854
CCRF-CEM IC50 = 4500.0 nM 5.35 Inhibition of CCRF-CEM (human leukemia) cell growth in vitro. 8632414

Literature References

PubMed DOI Target Context # Activities
9057854 10.1021/jm960613f Thymidylate synthase 4
8632414 10.1021/jm9502652 Thymidylate synthase 4
9057854 10.1021/jm960613f L1210 1
9057854 10.1021/jm960613f CCRF-CEM 1
9057854 10.1021/jm960613f GC3/MTK- 1
9057854 10.1021/jm960613f Unchecked 1
8632414 10.1021/jm9502652 L1210 1
8632414 10.1021/jm9502652 CCRF-CEM 1
8632414 10.1021/jm9502652 GC3/MTK- 1

Data from ChEMBL 36 via Core Engine